6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C142H143N29O15S3 — CID 158900309

IUPAC6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(N5CCNC5=O)cc4)c3)cc2C1.CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5[nH]c(=O)ccc5c4)c3)cc2C1.Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1.N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]c2c1.O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H30N6O3S.C29H28N6O3S.C28H30N8O3S.C28H29N5O3.C28H26N4O3/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34;30-16-18-4-5-20-14-25(32-24(20)13-18)28(37)31-17-19-2-1-3-21(12-19)27(36)34-29-33-23-7-6-22(15-26(23)39-29)35-8-10-38-11-9-35;1-18-32-33-34-36(18)22-7-5-20(6-8-22)26(37)29-17-19-3-2-4-21(15-19)27(38)31-28-30-24-10-9-23(16-25(24)40-28)35-11-13-39-14-12-35;1-32-13-11-20-5-8-24(16-23(20)18-32)31-27(35)22-4-2-3-19(15-22)17-30-26(34)21-6-9-25(10-7-21)33-14-12-29-28(33)36;1-32-12-11-19-5-8-24(15-23(19)17-32)30-28(35)21-4-2-3-18(13-21)16-29-27(34)22-6-9-25-20(14-22)7-10-26(33)31-25/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37);1-5,12-14,22,32H,6-11,15,17H2,(H,31,37)(H,33,34,36);2-8,15,23H,9-14,16-17H2,1H3,(H,29,37)(H,30,31,38);2-10,15-16H,11-14,17-18H2,1H3,(H,29,36)(H,30,34)(H,31,35);2-10,13-15H,11-12,16-17H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t24-;22-;23-;;/m000../s1
InChIKeyJFIVYLFVEHMPGO-JQMIPHBBSA-N
MW2592.09 g/mol
LogP17.45
Rot. Bonds31

About 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 158900309) has the molecular formula C142H143N29O15S3 and a molecular weight of 2592.09 g/mol. Its IUPAC name is 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID158900309
Molecular FormulaC142H143N29O15S3
Molecular Weight2592.09 g/mol
Exact Mass2590.05
IUPAC Name6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(N5CCNC5=O)cc4)c3)cc2C1.CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5[nH]c(=O)ccc5c4)c3)cc2C1.Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1.N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]c2c1.O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H30N6O3S.C29H28N6O3S.C28H30N8O3S.C28H29N5O3.C28H26N4O3/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34;30-16-18-4-5-20-14-25(32-24(20)13-18)28(37)31-17-19-2-1-3-21(12-19)27(36)34-29-33-23-7-6-22(15-26(23)39-29)35-8-10-38-11-9-35;1-18-32-33-34-36(18)22-7-5-20(6-8-22)26(37)29-17-19-3-2-4-21(15-19)27(38)31-28-30-24-10-9-23(16-25(24)40-28)35-11-13-39-14-12-35;1-32-13-11-20-5-8-24(16-23(20)18-32)31-27(35)22-4-2-3-19(15-22)17-30-26(34)21-6-9-25(10-7-21)33-14-12-29-28(33)36;1-32-12-11-19-5-8-24(15-23(19)17-32)30-28(35)21-4-2-3-18(13-21)16-29-27(34)22-6-9-25-20(14-22)7-10-26(33)31-25/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37);1-5,12-14,22,32H,6-11,15,17H2,(H,31,37)(H,33,34,36);2-8,15,23H,9-14,16-17H2,1H3,(H,29,37)(H,30,31,38);2-10,15-16H,11-14,17-18H2,1H3,(H,29,36)(H,30,34)(H,31,35);2-10,13-15H,11-12,16-17H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t24-;22-;23-;;/m000../s1
InChIKeyJFIVYLFVEHMPGO-JQMIPHBBSA-N
XLogP17.45
TPSA539.76 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds31
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.09
LogP ≤ 517.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Analyze 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Related Compounds

3-[[(4-imidazol-1-ylbenzoyl)-propylamino]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 123770773
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]benzamide
CID 123567234
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973077
7-amino-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 88558466
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(4-cyanophenyl)pyrrolidine-1-carboxamide;N-(3-cyanophenyl)-2-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide;N-(2-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide;N-(4-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide;3-[(2R)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide;N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide;N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 158110418
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 123342305
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 84973056
3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 87426129
3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 123844805
3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-(6-piperazin-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 123637619
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56601143

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 158900309) is 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(N5CCNC5=O)cc4)c3)cc2C1.CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5[nH]c(=O)ccc5c4)c3)cc2C1.Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1.N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]c2c1.O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is JFIVYLFVEHMPGO-JQMIPHBBSA-N. The full InChI is InChI=1S/C29H30N6O3S.C29H28N6O3S.C28H30N8O3S.C28H29N5O3.C28H26N4O3/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34;30-16-18-4-5-20-14-25(32-24(20)13-18)28(37)31-17-19-2-1-3-21(12-19)27(36)34-29-33-23-7-6-22(15-26(23)39-29)35-8-10-38-11-9-35;1-18-32-33-34-36(18)22-7-5-20(6-8-22)26(37)29-17-19-3-2-4-21(15-19)27(38)31-28-30-24-10-9-23(16-25(24)40-28)35-11-13-39-14-12-35;1-32-13-11-20-5-8-24(16-23(20)18-32)31-27(35)22-4-2-3-19(15-22)17-30-26(34)21-6-9-25(10-7-21)33-14-12-29-28(33)36;1-32-12-11-19-5-8-24(15-23(19)17-32)30-28(35)21-4-2-3-18(13-21)16-29-27(34)22-6-9-25-20(14-22)7-10-26(33)31-25/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37);1-5,12-14,22,32H,6-11,15,17H2,(H,31,37)(H,33,34,36);2-8,15,23H,9-14,16-17H2,1H3,(H,29,37)(H,30,31,38);2-10,15-16H,11-14,17-18H2,1H3,(H,29,36)(H,30,34)(H,31,35);2-10,13-15H,11-12,16-17H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t24-;22-;23-;;/m000../s1.
What are the key properties of 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 2592.09 g/mol, XLogP of 17.45, 31 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide;3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-oxo-1H-quinoline-6-carboxamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]benzamide;3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 158900309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).